Al-Otaibi, Jamelah S. and Mary, Y. Sheena and Mondal, Asmita and Acharjee, Nivedita and Roxy, M.S. and Yathirajan, H. S. and Gamberini, Maria Cristina (2024) Understanding Trimipraminium Maleate (TPM) through Spectroscopic, Hirshfeld surface and reactivity analysis: Experimental, DFT and MD studies in different solvents at different temperatures. Journal of the Indian Chemical Society, 101 (10). p. 101235. ISSN 2667-2847
Full text not available from this repository. (Request a copy)Abstract
The electrical and vibrational properties of Trimipraminium maleate (TPM) are reported experimentally and theoretically. Vibrational spectra were recorded, and theoretical wavenumbers were determined and assigned using potential energy distribution. The intra-molecular hydrogen bonding O–H⋯O interaction in maleate is reflected by Hirshfeld surfaces. A small energy gap explains a possible charge transfer via N–H⋯O intermolecular interaction. MD simulations studies were carried out for the TPM at varying temperatures 300, 310, 320, and 330K in three different solvents (water, DMSO, and methanol). Non-covalent interactions are implied from the QTAIM analysis.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | DFT, MD simulations, Solvent effect, Reactivity analysis |
| Subjects: | C Chemical Science > Chemistry |
| Divisions: | Department of > Chemistry |
| Depositing User: | C Swapna Library Assistant |
| Date Deposited: | 19 Sep 2024 05:16 |
| Last Modified: | 19 Sep 2024 05:16 |
| URI: | http://eprints.uni-mysore.ac.in/id/eprint/17804 |
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